Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation
The stacking of positively charged (or doped) terthiophene oligomers and quaterthiophene polymers in solution is investigated applying a recently developed unified electrostatic and cavitation model for first-principles calculations in a continuum solvent. The thermodynamic and structural patterns o...
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2006
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v124_n19_p_Scherlis https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v124_n19_p_Scherlis_oai |
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I28-R145-paper_00219606_v124_n19_p_Scherlis_oai2024-08-16 Scherlis, D.A. Fattebert, J.-L. Marzari, N. 2006 The stacking of positively charged (or doped) terthiophene oligomers and quaterthiophene polymers in solution is investigated applying a recently developed unified electrostatic and cavitation model for first-principles calculations in a continuum solvent. The thermodynamic and structural patterns of the dimerization are explored in different solvents, and the distinctive roles of polarity and surface tension are characterized and analyzed. Interestingly, we discover a saturation in the stabilization effect of the dielectric screening that takes place at rather small values of ε0. Moreover, we address the interactions in trimers of terthiophene cations, with the aim of generalizing the results obtained for the dimers to the case of higher-order stacks and nanoaggregates. © 2006 American Institute of Physics. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v124_n19_p_Scherlis info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2006;124(19) Continuum solvent Dielectric saturation Quaterthiophene polymers Terthiophene oligomers Continuum mechanics Dielectric properties Oligomers Saturation (materials composition) Solutions Solvents Surface tension Positive ions Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v124_n19_p_Scherlis_oai |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-145 |
| collection |
Repositorio Digital de la Universidad de Buenos Aires (UBA) |
| topic |
Continuum solvent Dielectric saturation Quaterthiophene polymers Terthiophene oligomers Continuum mechanics Dielectric properties Oligomers Saturation (materials composition) Solutions Solvents Surface tension Positive ions |
| spellingShingle |
Continuum solvent Dielectric saturation Quaterthiophene polymers Terthiophene oligomers Continuum mechanics Dielectric properties Oligomers Saturation (materials composition) Solutions Solvents Surface tension Positive ions Scherlis, D.A. Fattebert, J.-L. Marzari, N. Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation |
| topic_facet |
Continuum solvent Dielectric saturation Quaterthiophene polymers Terthiophene oligomers Continuum mechanics Dielectric properties Oligomers Saturation (materials composition) Solutions Solvents Surface tension Positive ions |
| description |
The stacking of positively charged (or doped) terthiophene oligomers and quaterthiophene polymers in solution is investigated applying a recently developed unified electrostatic and cavitation model for first-principles calculations in a continuum solvent. The thermodynamic and structural patterns of the dimerization are explored in different solvents, and the distinctive roles of polarity and surface tension are characterized and analyzed. Interestingly, we discover a saturation in the stabilization effect of the dielectric screening that takes place at rather small values of ε0. Moreover, we address the interactions in trimers of terthiophene cations, with the aim of generalizing the results obtained for the dimers to the case of higher-order stacks and nanoaggregates. © 2006 American Institute of Physics. |
| format |
Artículo Artículo publishedVersion |
| author |
Scherlis, D.A. Fattebert, J.-L. Marzari, N. |
| author_facet |
Scherlis, D.A. Fattebert, J.-L. Marzari, N. |
| author_sort |
Scherlis, D.A. |
| title |
Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation |
| title_short |
Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation |
| title_full |
Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation |
| title_fullStr |
Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation |
| title_full_unstemmed |
Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation |
| title_sort |
stacking of oligo- and polythiophene cations in solution: surface tension and dielectric saturation |
| publishDate |
2006 |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v124_n19_p_Scherlis https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v124_n19_p_Scherlis_oai |
| work_keys_str_mv |
AT scherlisda stackingofoligoandpolythiophenecationsinsolutionsurfacetensionanddielectricsaturation AT fattebertjl stackingofoligoandpolythiophenecationsinsolutionsurfacetensionanddielectricsaturation AT marzarin stackingofoligoandpolythiophenecationsinsolutionsurfacetensionanddielectricsaturation |
| _version_ |
1809357197557104640 |